Showing NP-Card for (S)-Hydroxyoctadecanoyl-CoA (NP0339376)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 21:31:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 21:31:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339376 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (S)-Hydroxyoctadecanoyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on (S)-Hydroxyoctadecanoyl-CoA. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339376 ((S)-Hydroxyoctadecanoyl-CoA)
Mrv2104 05272300032D
68 70 0 0 0 0 999 V2000
-15.4673 4.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.4145 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1011 3.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6751 3.2234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-13.9885 3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2491 3.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5625 3.7722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8231 3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7703 2.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1365 3.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3971 3.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7105 3.9552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9711 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9182 2.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2845 4.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3373 4.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5450 3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1791 4.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9110 2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8056 3.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1190 3.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 3.4063 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.0137 4.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7455 2.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6402 3.0404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9536 3.4978 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.4110 4.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4962 2.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2670 3.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5276 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8410 4.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8075 4.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 5.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 4.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 4.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0674 3.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 2.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 2.3756 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.0112 2.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 1.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 1.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7265 5.8674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0678 6.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1014 6.9146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 7.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1839 6.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 6.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3049 7.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7932 8.0874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 7.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4653 8.6151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.8405 3.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5271 3.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.2665 3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9531 2.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.6925 3.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.3791 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.1186 3.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.8052 2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.5446 3.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.2312 2.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.9706 3.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.6572 2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.3966 2.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.0832 2.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.8226 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-27.5092 2.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8933 4.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
31 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
38 41 2 0 0 0 0
33 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
42 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
45 50 1 0 0 0 0
50 51 1 0 0 0 0
3 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
52 68 1 0 0 0 0
M END
3D SDF for NP0339376 ((S)-Hydroxyoctadecanoyl-CoA)
Mrv2104 05272300032D
68 70 0 0 0 0 999 V2000
-15.4673 4.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.4145 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1011 3.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6751 3.2234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-13.9885 3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2491 3.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5625 3.7722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8231 3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7703 2.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1365 3.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3971 3.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7105 3.9552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9711 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9182 2.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2845 4.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3373 4.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5450 3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1791 4.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9110 2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8056 3.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1190 3.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 3.4063 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.0137 4.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7455 2.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6402 3.0404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9536 3.4978 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.4110 4.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4962 2.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2670 3.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5276 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8410 4.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8075 4.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 5.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 4.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 4.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0674 3.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 2.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 2.3756 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.0112 2.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 1.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 1.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7265 5.8674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0678 6.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1014 6.9146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 7.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1839 6.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 6.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3049 7.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7932 8.0874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 7.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4653 8.6151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.8405 3.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5271 3.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.2665 3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9531 2.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.6925 3.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.3791 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.1186 3.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.8052 2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.5446 3.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.2312 2.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.9706 3.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.6572 2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.3966 2.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.0832 2.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.8226 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-27.5092 2.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8933 4.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
31 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
38 41 2 0 0 0 0
33 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
42 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
45 50 1 0 0 0 0
50 51 1 0 0 0 0
3 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
52 68 1 0 0 0 0
M END
> <DATABASE_ID>
NP0339376
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1C=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1/C40H71N6O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(47)24-32(49)68-23-22-42-31(48)19-21-44-38(52)36(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-30-35(63-65(53,54)55)34(50)39(62-30)46-27-45-33-29(46)18-20-43-37(33)41/h18,20,27-28,30,34-36,39,47,50-51H,4-17,19,21-26H2,1-3H3,(H2,41,43)(H,42,48)(H,44,52)(H,56,57)(H,58,59)(H2,53,54,55)
> <INCHI_KEY>
OUPPHAYXPJVNAY-UHFFFAOYNA-N
> <FORMULA>
C40H71N6O18P3S
> <MOLECULAR_WEIGHT>
1049.01
> <EXACT_MASS>
1048.375841638
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
139
> <JCHEM_AVERAGE_POLARIZABILITY>
107.3942915373716
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(5-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl)oxy]phosphonic acid
> <JCHEM_LOGP>
0.09522308311884929
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.0148650048645305
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7176468115644928
> <JCHEM_PKA_STRONGEST_BASIC>
7.300859038272361
> <JCHEM_POLAR_SURFACE_AREA>
370.9699999999999
> <JCHEM_REFRACTIVITY>
248.5916
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(5-{4-aminoimidazo[4,5-c]pyridin-1-yl}-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl)oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339376 ((S)-Hydroxyoctadecanoyl-CoA)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 O UNK 0 -28.872 8.237 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -28.774 6.700 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -30.055 5.846 0.000 0.00 0.00 C+0 HETATM 4 S UNK 0 -27.394 6.017 0.000 0.00 0.00 S+0 HETATM 5 C UNK 0 -26.112 6.871 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -24.732 6.188 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 -23.450 7.041 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 -22.070 6.358 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -21.971 4.822 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -20.788 7.212 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -19.408 6.529 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 -18.126 7.383 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 -16.746 6.700 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -16.647 5.163 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -15.464 7.554 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -15.563 9.091 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -14.084 6.871 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -13.401 8.251 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -14.767 5.490 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -12.704 6.188 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -11.422 7.041 0.000 0.00 0.00 O+0 HETATM 22 P UNK 0 -10.042 6.358 0.000 0.00 0.00 P+0 HETATM 23 O UNK 0 -9.359 7.739 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 -10.725 4.978 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 -8.662 5.675 0.000 0.00 0.00 O+0 HETATM 26 P UNK 0 -7.380 6.529 0.000 0.00 0.00 P+0 HETATM 27 O UNK 0 -8.234 7.811 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -6.526 5.248 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -6.098 7.383 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.718 6.700 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.437 7.554 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.374 9.093 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.891 9.508 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.037 8.227 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 0.501 8.164 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.992 7.019 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.577 5.536 0.000 0.00 0.00 O+0 HETATM 38 P UNK 0 -2.653 4.434 0.000 0.00 0.00 P+0 HETATM 39 O UNK 0 -3.754 5.511 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -1.551 3.358 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -3.729 3.333 0.000 0.00 0.00 O+0 HETATM 42 N UNK 0 -1.356 10.952 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 0.127 11.369 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 0.189 12.907 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 -1.255 13.442 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.210 12.234 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.734 12.457 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.302 13.888 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 -3.347 15.096 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 -1.824 14.873 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 -0.869 16.082 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 -31.436 6.529 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -32.717 5.675 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -34.097 6.358 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -35.379 5.505 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -36.759 6.188 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -38.041 5.334 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -39.421 6.017 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -40.703 5.163 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -42.083 5.846 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -43.365 4.992 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -44.745 5.675 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -46.027 4.822 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -47.407 5.505 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -48.689 4.651 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -50.069 5.334 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -51.351 4.480 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -31.534 8.066 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 52 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 19 20 CONECT 18 17 CONECT 19 17 CONECT 20 17 21 CONECT 21 20 22 CONECT 22 21 23 24 25 CONECT 23 22 CONECT 24 22 CONECT 25 22 26 CONECT 26 25 27 28 29 CONECT 27 26 CONECT 28 26 CONECT 29 26 30 CONECT 30 29 31 CONECT 31 30 32 36 CONECT 32 31 33 CONECT 33 32 34 42 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 31 37 CONECT 37 36 38 CONECT 38 37 39 40 41 CONECT 39 38 CONECT 40 38 CONECT 41 38 CONECT 42 33 43 46 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 50 CONECT 46 45 42 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 45 51 CONECT 51 50 CONECT 52 3 53 68 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 CONECT 68 52 MASTER 0 0 0 0 0 0 0 0 68 0 140 0 END SMILES for NP0339376 ((S)-Hydroxyoctadecanoyl-CoA)CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1C=CN=C2N INCHI for NP0339376 ((S)-Hydroxyoctadecanoyl-CoA)InChI=1/C40H71N6O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(47)24-32(49)68-23-22-42-31(48)19-21-44-38(52)36(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-30-35(63-65(53,54)55)34(50)39(62-30)46-27-45-33-29(46)18-20-43-37(33)41/h18,20,27-28,30,34-36,39,47,50-51H,4-17,19,21-26H2,1-3H3,(H2,41,43)(H,42,48)(H,44,52)(H,56,57)(H,58,59)(H2,53,54,55) 3D Structure for NP0339376 ((S)-Hydroxyoctadecanoyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C40H71N6O18P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1049.0100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1048.37584 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(5-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl)oxy]phosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5-{4-aminoimidazo[4,5-c]pyridin-1-yl}-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl)oxyphosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1C=CN=C2N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C40H71N6O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(47)24-32(49)68-23-22-42-31(48)19-21-44-38(52)36(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-30-35(63-65(53,54)55)34(50)39(62-30)46-27-45-33-29(46)18-20-43-37(33)41/h18,20,27-28,30,34-36,39,47,50-51H,4-17,19,21-26H2,1-3H3,(H2,41,43)(H,42,48)(H,44,52)(H,56,57)(H,58,59)(H2,53,54,55) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OUPPHAYXPJVNAY-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
